MMsINC Database Search


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MMsINC code: MMs02816897

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(C(=O)C2C1CCc1n(c3c(c12)cccc3)C)c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-22-16-10-6-5-9-14(16)18-17(22)12-11-15-19(18)21(25)23(20(15)24)13-7-3-2-4-8-13/h2-10,15,19H,11-12H2,1H3/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.74 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.20001	SlogP: 3.75687	Reactive groups: 0

Topological Properties
Globularity: 0.0327912	Sterimol/B1: 2.21554	Sterimol/B2: 3.8876	Sterimol/B3: 3.91402
Sterimol/B4: 7.25599	Sterimol/L: 15.3525

Surface and Volume Properties
Accessible surface: 542.666	Positive charged surface: 338.068	Negative charged surface: 199.285	Volume: 316.25
Hydrophobic surface: 492.836	Hydrophilic surface: 49.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.